GENERAL INFO

Title: 000192947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -949.890500472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5036 0.1247 0.9602 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9276 -144.7651 -141.5281 -20.4452 1.9133 1.6683

JOB |

Energies

Energy Value Units
SCF Done: -949.890509096 Eh
Zero-point correction 0.519989 Eh
Thermal correction to Energy 0.543331 Eh
Thermal correction to Enthalpy 0.544276 Eh
Thermal correction to Gibbs Free Energy 0.470147 Eh
Sum of electronic and zero-point Energies -949.370520 Eh
Sum of electronic and thermal Energies -949.347178 Eh
Sum of electronic and thermal Enthalpies -949.346234 Eh
Sum of electronic and thermal Free Energies -949.420362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5048 -0.1277 0.9578 1.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5301 -144.9719 -141.6052 -20.4313 -2.1169 -1.6592

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